GENERAL INFO

Title: 1a_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199686
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7829 -2.0656 -0.3047 2.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8433 -59.4936 -71.8110 0.2702 5.8836 -3.0523

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 -0.7198 0.0007 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9036 -68.3992 -59.6194 4.7018 -0.0015 -0.0009

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